3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3E)-4-methyl-5-oxo-3-(2-sulfanylethylidene)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(1R)-1-sulfanylethyl]-1,2-dihydropyrrol-2-yl]methylidene]pyrrol-3-yl]propanoic acid

C33H40N4O6S2 — CID 162540439

IUPAC3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3E)-4-methyl-5-oxo-3-(2-sulfanylethylidene)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(1R)-1-sulfanylethyl]-1,2-dihydropyrrol-2-yl]methylidene]pyrrol-3-yl]propanoic acid
SMILESCC1=C([C@@H](C)S)C(=O)N[C@@H]1/C=c1/[nH]/c(=C\c2[nH]c(/C=C3\NC(=O)C(C)\C3=C/CS)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C
InChIInChI=1S/C33H40N4O6S2/c1-15-20(6-8-29(38)39)26(34-23(15)12-25-18(4)31(19(5)45)33(43)36-25)14-27-21(7-9-30(40)41)16(2)24(35-27)13-28-22(10-11-44)17(3)32(42)37-28/h10,12-14,17,19,25,34-35,44-45H,6-9,11H2,1-5H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b22-10+,23-12+,26-14-,28-13-/t17?,19-,25-/m1/s1
InChIKeyVOEIRMAYDDLOEX-ICEHLHTGSA-N
MW652.84 g/mol
LogP2.70
Rot. Bonds11

About 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3E)-4-methyl-5-oxo-3-(2-sulfanylethylidene)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(1R)-1-sulfanylethyl]-1,2-dihydropyrrol-2-yl]methylidene]pyrrol-3-yl]propanoic acid

3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3E)-4-methyl-5-oxo-3-(2-sulfanylethylidene)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(1R)-1-sulfanylethyl]-1,2-dihydropyrrol-2-yl]methylidene]pyrrol-3-yl]propanoic acid (PubChem CID 162540439) has the molecular formula C33H40N4O6S2 and a molecular weight of 652.84 g/mol. Its IUPAC name is 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3E)-4-methyl-5-oxo-3-(2-sulfanylethylidene)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(1R)-1-sulfanylethyl]-1,2-dihydropyrrol-2-yl]methylidene]pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3E)-4-methyl-5-oxo-3-(2-sulfanylethylidene)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(1R)-1-sulfanylethyl]-1,2-dihydropyrrol-2-yl]methylidene]pyrrol-3-yl]propanoic acid
PubChem CID162540439
Molecular FormulaC33H40N4O6S2
Molecular Weight652.84 g/mol
Exact Mass652.24
IUPAC Name3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3E)-4-methyl-5-oxo-3-(2-sulfanylethylidene)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(1R)-1-sulfanylethyl]-1,2-dihydropyrrol-2-yl]methylidene]pyrrol-3-yl]propanoic acid
SMILESCC1=C([C@@H](C)S)C(=O)N[C@@H]1/C=c1/[nH]/c(=C\c2[nH]c(/C=C3\NC(=O)C(C)\C3=C/CS)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C
InChIInChI=1S/C33H40N4O6S2/c1-15-20(6-8-29(38)39)26(34-23(15)12-25-18(4)31(19(5)45)33(43)36-25)14-27-21(7-9-30(40)41)16(2)24(35-27)13-28-22(10-11-44)17(3)32(42)37-28/h10,12-14,17,19,25,34-35,44-45H,6-9,11H2,1-5H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b22-10+,23-12+,26-14-,28-13-/t17?,19-,25-/m1/s1
InChIKeyVOEIRMAYDDLOEX-ICEHLHTGSA-N
XLogP2.70
TPSA164.38 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 52.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3E)-4-methyl-5-oxo-3-(2-sulfanylethylidene)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(1R)-1-sulfanylethyl]-1,2-dihydropyrrol-2-yl]methylidene]pyrrol-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3E)-4-methyl-5-oxo-3-(2-sulfanylethylidene)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(1R)-1-sulfanylethyl]-1,2-dihydropyrrol-2-yl]methylidene]pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3E)-4-methyl-5-oxo-3-(2-sulfanylethylidene)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(1R)-1-sulfanylethyl]-1,2-dihydropyrrol-2-yl]methylidene]pyrrol-3-yl]propanoic acid (CID 162540439) is 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3E)-4-methyl-5-oxo-3-(2-sulfanylethylidene)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(1R)-1-sulfanylethyl]-1,2-dihydropyrrol-2-yl]methylidene]pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3E)-4-methyl-5-oxo-3-(2-sulfanylethylidene)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(1R)-1-sulfanylethyl]-1,2-dihydropyrrol-2-yl]methylidene]pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3E)-4-methyl-5-oxo-3-(2-sulfanylethylidene)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(1R)-1-sulfanylethyl]-1,2-dihydropyrrol-2-yl]methylidene]pyrrol-3-yl]propanoic acid is CC1=C([C@@H](C)S)C(=O)N[C@@H]1/C=c1/[nH]/c(=C\c2[nH]c(/C=C3\NC(=O)C(C)\C3=C/CS)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C.
What is the InChIKey of 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3E)-4-methyl-5-oxo-3-(2-sulfanylethylidene)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(1R)-1-sulfanylethyl]-1,2-dihydropyrrol-2-yl]methylidene]pyrrol-3-yl]propanoic acid?
The InChIKey is VOEIRMAYDDLOEX-ICEHLHTGSA-N. The full InChI is InChI=1S/C33H40N4O6S2/c1-15-20(6-8-29(38)39)26(34-23(15)12-25-18(4)31(19(5)45)33(43)36-25)14-27-21(7-9-30(40)41)16(2)24(35-27)13-28-22(10-11-44)17(3)32(42)37-28/h10,12-14,17,19,25,34-35,44-45H,6-9,11H2,1-5H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b22-10+,23-12+,26-14-,28-13-/t17?,19-,25-/m1/s1.
What are the key properties of 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3E)-4-methyl-5-oxo-3-(2-sulfanylethylidene)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(1R)-1-sulfanylethyl]-1,2-dihydropyrrol-2-yl]methylidene]pyrrol-3-yl]propanoic acid?
3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3E)-4-methyl-5-oxo-3-(2-sulfanylethylidene)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(1R)-1-sulfanylethyl]-1,2-dihydropyrrol-2-yl]methylidene]pyrrol-3-yl]propanoic acid has a molecular weight of 652.84 g/mol, XLogP of 2.70, 11 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3E)-4-methyl-5-oxo-3-(2-sulfanylethylidene)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(1R)-1-sulfanylethyl]-1,2-dihydropyrrol-2-yl]methylidene]pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 162540439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).